3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride

C15H13Cl3FN3 — CID 67546965

IUPAC3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride
SMILESCl.Cl.Fc1cccc(-c2nc(-c3cccnc3)c(CCl)[nH]2)c1
InChIInChI=1S/C15H11ClFN3.2ClH/c16-8-13-14(11-4-2-6-18-9-11)20-15(19-13)10-3-1-5-12(17)7-10;;/h1-7,9H,8H2,(H,19,20);2*1H
InChIKeySEKTVOIBJHCALP-UHFFFAOYSA-N
MW360.65 g/mol
LogP4.86
Rot. Bonds3

About 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride

3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride (PubChem CID 67546965) has the molecular formula C15H13Cl3FN3 and a molecular weight of 360.65 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride
PubChem CID67546965
Molecular FormulaC15H13Cl3FN3
Molecular Weight360.65 g/mol
Exact Mass359.02
IUPAC Name3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride
SMILESCl.Cl.Fc1cccc(-c2nc(-c3cccnc3)c(CCl)[nH]2)c1
InChIInChI=1S/C15H11ClFN3.2ClH/c16-8-13-14(11-4-2-6-18-9-11)20-15(19-13)10-3-1-5-12(17)7-10;;/h1-7,9H,8H2,(H,19,20);2*1H
InChIKeySEKTVOIBJHCALP-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride (CID 67546965) is 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride is Cl.Cl.Fc1cccc(-c2nc(-c3cccnc3)c(CCl)[nH]2)c1.
What is the InChIKey of 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride?
The InChIKey is SEKTVOIBJHCALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3.2ClH/c16-8-13-14(11-4-2-6-18-9-11)20-15(19-13)10-3-1-5-12(17)7-10;;/h1-7,9H,8H2,(H,19,20);2*1H.
What are the key properties of 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride?
3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride has a molecular weight of 360.65 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-2-(3-fluorophenyl)-1H-imidazol-4-yl]pyridine;dihydrochloride is sourced from PubChem (CID 67546965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).